3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
1.0510 -2.2837 1.3827 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7589 0.1323 0.2541 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7182 1.3193 1.4490 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6392 0.0649 -1.9817 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1838 2.3284 -0.4456 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6283 -2.1293 2.1563 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8200 2.9523 0.2422 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8775 0.4962 -1.6061 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2542 4.6029 -0.0466 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1546 -2.0693 0.3556 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9262 0.3857 0.3883 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3283 -0.9725 0.8144 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2821 0.9218 -0.8933 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2567 0.9623 -0.8025 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1177 -1.1400 0.3076 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7707 2.3715 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2354 -2.5510 1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2207 2.5701 1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9778 -0.0550 -2.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6508 -2.2680 0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9345 -3.6759 0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9303 3.4356 2.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2007 -0.9769 -3.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8083 3.5227 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7701 -2.6797 -0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7726 -1.8447 1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0192 -2.6678 -1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0217 -1.8327 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2929 3.3253 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1449 -2.2443 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0086 0.2603 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3355 -0.9934 1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6127 1.9110 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7125 0.5994 -1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1202 -1.5759 -0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3909 2.7386 0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4653 3.0539 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9705 -2.4527 -0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2084 -4.4246 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4688 -3.2794 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6491 -4.1545 1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8519 3.4848 2.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4413 3.0383 3.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2970 4.4482 2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2740 -1.0681 -3.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7217 -0.5702 -4.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8032 -1.9678 -3.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9094 -3.0238 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6952 -1.5196 2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1158 -2.9904 -2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8984 -1.5026 1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7788 4.2828 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5416 2.6265 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6545 2.9517 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1176 -2.2353 -1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 11 1 0 0 0 0
3 18 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
5 16 1 0 0 0 0
5 24 1 0 0 0 0
6 17 2 0 0 0 0
7 18 2 0 0 0 0
8 19 2 0 0 0 0
9 24 2 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 29 1 0 0 0 0
25 27 1 0 0 0 0
25 48 1 0 0 0 0
26 28 2 0 0 0 0
26 49 1 0 0 0 0
27 30 2 0 0 0 0
27 50 1 0 0 0 0
28 30 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C20H25NO8S/c1-11(22)21-17-19(28-14(4)25)18(27-13(3)24)16(10-26-12(2)23)29-20(17)30-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3,(H,21,22)/t16-,17-,18-,19-,20+/m1/s1
4.3 InChlKey
VADVOLSTRCVERX-WAPOTWQKSA-N
4.4 Canonical SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1SC2=CC=CC=C2)COC(=O)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
